3-[[(3S,8R)-8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy]-5-(3-methylbutan-2-yl)-1,2-oxazole

C42H45F2N7O3 — CID 169000690

About 3-[[(3S,8R)-8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy]-5-(3-methylbutan-2-yl)-1,2-oxazole

3-[[(3S,8R)-8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy]-5-(3-methylbutan-2-yl)-1,2-oxazole (PubChem CID 169000690) has the molecular formula C42H45F2N7O3 and a molecular weight of 733.86 g/mol. Its IUPAC name is 3-[[(3S,8R)-8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy]-5-(3-methylbutan-2-yl)-1,2-oxazole.

Molecular Properties

• Compound Name: 3-[[(3S,8R)-8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy]-5-(3-methylbutan-2-yl)-1,2-oxazole
• PubChem CID: 169000690
• Molecular Formula: C42H45F2N7O3
• Molecular Weight: 733.86 g/mol
• Exact Mass: 733.36
• IUPAC Name: 3-[[(3S,8R)-8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy]-5-(3-methylbutan-2-yl)-1,2-oxazole
• SMILES: C#Cc1c(F)ccc2cccc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OC[C@]56CCCN5[C@H](COc5cc(C(C)C(C)C)on5)CC6)nc4c3F)c12
• InChI: InChI=1S/C42H45F2N7O3/c1-5-30-33(43)13-10-26-8-6-9-31(36(26)30)38-37(44)39-32(19-45-38)40(50-20-27-11-12-28(21-50)46-27)48-41(47-39)53-23-42-15-7-17-51(42)29(14-16-42)22-52-35-18-34(54-49-35)25(4)24(2)3/h1,6,8-10,13,18-19,24-25,27-29,46H,7,11-12,14-17,20-23H2,2-4H3/t25?,27?,28?,29-,42+/m0/s1
• InChIKey: PWRVMYRUNZNTBS-DPPUCDAGSA-N
• XLogP: 7.25
• TPSA: 101.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.86
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(3S,8R)-8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy]-5-(3-methylbutan-2-yl)-1,2-oxazole?

The IUPAC name of 3-[[(3S,8R)-8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy]-5-(3-methylbutan-2-yl)-1,2-oxazole (CID 169000690) is 3-[[(3S,8R)-8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy]-5-(3-methylbutan-2-yl)-1,2-oxazole.

What is the SMILES notation for 3-[[(3S,8R)-8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy]-5-(3-methylbutan-2-yl)-1,2-oxazole?

The canonical SMILES for 3-[[(3S,8R)-8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy]-5-(3-methylbutan-2-yl)-1,2-oxazole is C#Cc1c(F)ccc2cccc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OC[C@]56CCCN5[C@H](COc5cc(C(C)C(C)C)on5)CC6)nc4c3F)c12.

What is the InChIKey of 3-[[(3S,8R)-8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy]-5-(3-methylbutan-2-yl)-1,2-oxazole?

The InChIKey is PWRVMYRUNZNTBS-DPPUCDAGSA-N. The full InChI is InChI=1S/C42H45F2N7O3/c1-5-30-33(43)13-10-26-8-6-9-31(36(26)30)38-37(44)39-32(19-45-38)40(50-20-27-11-12-28(21-50)46-27)48-41(47-39)53-23-42-15-7-17-51(42)29(14-16-42)22-52-35-18-34(54-49-35)25(4)24(2)3/h1,6,8-10,13,18-19,24-25,27-29,46H,7,11-12,14-17,20-23H2,2-4H3/t25?,27?,28?,29-,42+/m0/s1.

What are the key properties of 3-[[(3S,8R)-8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy]-5-(3-methylbutan-2-yl)-1,2-oxazole?

3-[[(3S,8R)-8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy]-5-(3-methylbutan-2-yl)-1,2-oxazole has a molecular weight of 733.86 g/mol, XLogP of 7.25, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(3S,8R)-8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy]-5-(3-methylbutan-2-yl)-1,2-oxazole is sourced from PubChem (CID 169000690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).